3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C18H20N2O2S2 — CID 167762018

IUPAC3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCC(C)Sc1ccc(CSCCn2c(=O)oc3cccnc32)cc1
InChIInChI=1S/C18H20N2O2S2/c1-13(2)24-15-7-5-14(6-8-15)12-23-11-10-20-17-16(22-18(20)21)4-3-9-19-17/h3-9,13H,10-12H2,1-2H3
InChIKeyHUUHGKCLLSBMNL-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.42
Rot. Bonds7

About 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 167762018) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID167762018
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCC(C)Sc1ccc(CSCCn2c(=O)oc3cccnc32)cc1
InChIInChI=1S/C18H20N2O2S2/c1-13(2)24-15-7-5-14(6-8-15)12-23-11-10-20-17-16(22-18(20)21)4-3-9-19-17/h3-9,13H,10-12H2,1-2H3
InChIKeyHUUHGKCLLSBMNL-UHFFFAOYSA-N
XLogP4.42
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 167762018) is 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is CC(C)Sc1ccc(CSCCn2c(=O)oc3cccnc32)cc1.
What is the InChIKey of 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is HUUHGKCLLSBMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-13(2)24-15-7-5-14(6-8-15)12-23-11-10-20-17-16(22-18(20)21)4-3-9-19-17/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 360.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-propan-2-ylsulfanylphenyl)methylsulfanyl]ethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 167762018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).